N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine

• ChemBase编号: 368578
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: c12nc(cc(c1ccc(c2)SC)C)NCCc1nc[nH]c1
• Canonical SMILES: CSc1ccc2c(c1)nc(cc2C)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H18N4S/c1-11-7-16(18-6-5-12-9-17-10-19-12)20-15-8-13(21-2)3-4-14(11)15/h3-4,7-10H,5-6H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: JXRKWOOJNVJCAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-7-(methylsulfanyl)quinolin-2-amine
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-4-methyl-7-(methylthio)quinolin-2-amine

理论计算性质

JChem

• Acid pKa: 14.448661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.509057
• LogD (pH = 7.4): 3.1512327
• Log P: 3.2642624
• 摩尔折射率: 90.0313 cm^3
• 极化性: 34.76768 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.27
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5